4BU6
Crystal structure of human tankyrase 2 in complex with 2-(4- aminophenyl)-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-2 |
| Synchrotron site | MAX II |
| Beamline | I911-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-24 |
| Detector | MARRESEARCH |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.200, 98.040, 118.350 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.080 - 1.800 |
| R-factor | 0.20011 |
| Rwork | 0.198 |
| R-free | 0.24556 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.624 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.080 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.080 | 0.480 |
| Number of reflections | 45275 | |
| <I/σ(I)> | 16.02 | 3.38 |
| Completeness [%] | 91.6 | 96.5 |
| Redundancy | 5.12 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K |
